Title: Materials Data on La10(ErS3)9 by Materials Project

Abstract

La10(ErS3)9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, corners with two equivalent LaS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, and edges with three LaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Er–S bond distances ranging from 2.66–2.76 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, corners with two equivalent LaS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, and edges with three LaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Er–S bond distances ranging from 2.66–2.75 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with three ErS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Er–S bond distances ranging from 2.65–2.76 Å.more » In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Er–S bond distances ranging from 2.72–2.76 Å. In the fifth Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with two equivalent ErS6 octahedra and edges with four ErS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Er–S bond distances ranging from 2.74–2.86 Å. In the sixth Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with two equivalent ErS6 octahedra and edges with four ErS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Er–S bond distances ranging from 2.74–2.85 Å. In the seventh Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with three ErS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Er–S bond distances ranging from 2.65–2.76 Å. In the eighth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two equivalent ErS6 octahedra, corners with two equivalent LaS7 pentagonal bipyramids, and edges with four ErS6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Er–S bond distances ranging from 2.67–2.77 Å. In the ninth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two equivalent ErS6 octahedra, corners with two equivalent LaS7 pentagonal bipyramids, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Er–S bond distances ranging from 2.67–2.76 Å. There are ten inequivalent La+2.70+ sites. In the first La+2.70+ site, La+2.70+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.34 Å. In the second La+2.70+ site, La+2.70+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.16 Å. In the third La+2.70+ site, La+2.70+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.21 Å. In the fourth La+2.70+ site, La+2.70+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.20 Å. In the fifth La+2.70+ site, La+2.70+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.37 Å. In the sixth La+2.70+ site, La+2.70+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share corners with four ErS6 octahedra, edges with three ErS6 octahedra, edges with two equivalent LaS7 pentagonal bipyramids, and faces with two equivalent LaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–70°. There are a spread of La–S bond distances ranging from 2.92–2.98 Å. In the seventh La+2.70+ site, La+2.70+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.17 Å. In the eighth La+2.70+ site, La+2.70+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.18 Å. In the ninth La+2.70+ site, La+2.70+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.95–3.17 Å. In the tenth La+2.70+ site, La+2.70+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share corners with four ErS6 octahedra, edges with three ErS6 octahedra, edges with two equivalent LaS7 pentagonal bipyramids, and faces with two equivalent LaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–69°. There are a spread of La–S bond distances ranging from 2.93–2.99 Å. There are twenty-seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Er3+ and three La+2.70+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Er3+ and three La+2.70+ atoms. In the third S2- site, S2- is bonded to three Er3+ and two equivalent La+2.70+ atoms to form distorted SLa2Er3 square pyramids that share corners with four SLa4Er square pyramids, corners with six SLa4Er trigonal bipyramids, edges with four SLa2Er3 square pyramids, edges with two SLa4Er trigonal bipyramids, and a faceface with one SLa4Er square pyramid. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Er3+ and four La+2.70+ atoms. In the fifth S2- site, S2- is bonded to three Er3+ and two equivalent La+2.70+ atoms to form distorted SLa2Er3 square pyramids that share corners with four SLa2Er3 square pyramids, corners with two equivalent SLa3Er2 trigonal bipyramids, and edges with four SLa2Er3 square pyramids. In the sixth S2- site, S2- is bonded to one Er3+ and four La+2.70+ atoms to form a mixture of distorted edge and corner-sharing SLa4Er trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Er3+ and three La+2.70+ atoms to form distorted SLa3Er2 trigonal bipyramids that share corners with six SLa2Er3 square pyramids, corners with two equivalent SLa4Er trigonal bipyramids, edges with three SLa4Er square pyramids, and edges with three SLa4Er trigonal bipyramids. In the eighth S2- site, S2- is bonded to one Er3+ and four La+2.70+ atoms to form distorted SLa4Er trigonal bipyramids that share corners with four SLa2Er3 square pyramids, corners with two equivalent SLa4Er trigonal bipyramids, edges with two SLa2Er3 square pyramids, and edges with three SLa4Er trigonal bipyramids. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two La+2.70+ atoms. In the tenth S2- site, S2- is bonded to two equivalent Er3+ and three La+2.70+ atoms to form distorted SLa3Er2 trigonal bipyramids that share corners with six SLa2Er3 square pyramids, corners with two equivalent SLa4Er trigonal bipyramids, edges with three SLa2Er3 square pyramids, and edges with three SLa4Er trigonal bipyramids. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to one Er3+ and four La+2.70+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two La+2.70+ atoms. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the fourteenth S2- site, S2- is bonded to three Er3+ and two equivalent La+2.70+ atoms to form distorted SLa2Er3 square pyramids that share corners with four SLa4Er square pyramids, corners with three SLa4Er trigonal bipyramids, and edges with four SLa2Er3 square pyramids. In the fifteenth S2- site, S2- is bonded to one Er3+ and four La+2.70+ atoms to form distorted SLa4Er trigonal bipyramids that share corners with two equivalent SLa3Er2 square pyramids, corners with two equivalent SLa3Er2 trigonal bipyramids, edges with three SLa3Er2 square pyramids, and edges with three SLa4Er trigonal bipyramids. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to one Er3+ and four La+2.70+ atoms. In the seventeenth S2- site, S2- is bonded to one Er3+ and four La+2.70+ atoms to form distorted SLa4Er trigonal bipyramids that share corners with two equivalent SLa3Er2 square pyramids, corners with four SLa4Er trigonal bipyramids, edges with three SLa3Er2 square pyramids, and edges with four SLa4Er trigonal bipyramids. In the eighteenth S2- site, S2- is bonded to three Er3+ and two equivalent La+2.70+ atoms to form distorted SLa2Er3 square pyramids that share corners with four SLa4Er square pyramids, corners with six SLa3Er2 trigonal bipyramids, edges with four SLa2Er3 square pyramids, edges with two SLa4Er trigonal bipyramids, and a faceface with one SLa4Er square pyramid. In the nineteenth S2- site, S2- is bonded to two equivalent Er3+ and three La+2.70+ atoms to form distorted SLa3Er2 square pyramids that share corners with four SLa4Er trigonal bipyramids, edges with four SLa3Er2 square pyramids, and edges with four SLa4Er trigonal bipyramids. In the twentieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the twenty-first S2- site, S2- is bonded to two equivalent Er3+ and three La+2.70+ atoms to form distorted SLa3Er2 square pyramids that share corners with four SLa4Er trigonal bipyramids, edges with four SLa3Er2 square pyramids, and edges with three SLa4Er trigonal bipyramids. In the twenty-second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Er3+ and three La+2.70+ atoms. In the twenty-third S2- site, S2- is bonded to one Er3+ and four La+2.70+ atoms to form distorted SLa4Er square pyramids that share corners with six SLa2Er3 square pyramids, corners with two equivalent SLa4Er trigonal bipyramids, edges with three SLa2Er3 square pyramids, edges with three SLa3Er2 trigonal bipyramids, and a faceface with one SLa2Er3 square pyramid. In the twenty-fourth S2- site, S2- is bonded to one Er3+ and four La+2.70+ atoms to form distorted SLa4Er trigonal bipyramids that share corners with five SLa2Er3 square pyramids, corners with four SLa4Er trigonal bipyramids, an edgeedge with one SLa3Er2 square pyramid, and edges with four SLa4Er trigonal bipyramids. In the twenty-fifth S2- site, S2- is bonded in a square co-planar geometry to four Er3+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Er3+ and three La+2.70+ atoms. In the twenty-seventh S2- site, S2- is bonded to one Er3+ and four La+2.70+ atoms to form distorted SLa4Er square pyramids that share corners with six SLa2Er3 square pyramids, corners with two equivalent SLa4Er trigonal bipyramids, edges with three SLa4Er square pyramids, edges with three SLa4Er trigonal bipyramids, and a faceface with one SLa2Er3 square pyramid.« less

Authors:

The Materials Project

Publication Date:

Fri Jan 11 00:00:00 EST 2019

Other Number(s):

mp-669516

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; La10(ErS3)9; Er-La-S

OSTI Identifier:

1281648

DOI:

https://doi.org/10.17188/1281648